2JP

4-(isoquinolin-3-ylamino)-4-oxobutanoic acid

Created:	2013-11-06
Last modified:	2020-12-30

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2 entries where 2JP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	11

2D diagram of 2JP

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Chemical Component Summary
Name	4-(isoquinolin-3-ylamino)-4-oxobutanoic acid
Systematic Name (OpenEye OEToolkits)	4-(isoquinolin-3-ylamino)-4-oxidanylidene-butanoic acid
Formula	C₁₃ H₁₂ N₂ O₃
Molecular Weight	244.246
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(=O)Nc2ncc1ccccc1c2
SMILES	CACTVS	3.385	OC(=O)CCC(=O)Nc1cc2ccccc2cn1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2cnc(cc2c1)NC(=O)CCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCC(=O)Nc1cc2ccccc2cn1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2cnc(cc2c1)NC(=O)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C13H12N2O3/c16-12(5-6-13(17)18)15-11-7-9-3-1-2-4-10(9)8-14-11/h1-4,7-8H,5-6H2,(H,17,18)(H,14,15,16)
InChIKey	InChI	1.03	CJIVLGFQCOFDOG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	89975828

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